CAS 70380-50-6

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Chemistry

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Also known as: 70380-50-6, Ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride, Glycine, n-[(2,3-dichloro-6-nitrophenyl)methyl]-, ethyl ester, hydrochloride (1:1), Schembl273187

Molecular Formula

C₁₁H₁₃Cl₃N₂O₄

Molecular Weight

343.6 g/mol

InChI Key

OUUNBAYMSDWITP-UHFFFAOYSA-N

1 2D Structure

CAS 70380-50-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride

2.1.2 InChI

InChI=1S/C11H12Cl2N2O4.ClH/c1-2-19-10(16)6-14-5-7-9(15(17)18)4-3-8(12)11(7)13;/h3-4,14H,2,5-6H2,1H3;1H

2.1.3 InChI Key

OUUNBAYMSDWITP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)CNCC1=C(C=CC(=C1Cl)Cl)[N+](=O)[O-].Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 70380-50-6

2. Ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride

3. Glycine, N-[(2,3-dichloro-6-nitrophenyl)methyl]-, Ethyl Ester, Hydrochloride (1:1)

4. Schembl273187

2.3 Create Date

2008-10-27

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₃Cl₃N₂O₄
Molecular Weight	343.6 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	341.994090 g/mol
Monoisotopic Mass	341.994090 g/mol
Topological Polar Surface Area	84.2 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	324
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2